MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00057953

Type: Neutral
Formula: C₁₃H₈Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(=O)\C=C\c2occc2)c1O

InChI:

InChI=1/C13H8Cl2O3/c14-8-6-10(13(17)11(15)7-8)12(16)4-3-9-2-1-5-18-9/h1-7,17H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7665 kcal/mol

Physical Properties
Molecular Weight: 283.11 g/mol	logS: -4.82171	SlogP: 4.1881	Reactive groups: 1

Topological Properties
Globularity: 0.00188954	Sterimol/B1: 2.13267	Sterimol/B2: 2.21112	Sterimol/B3: 4.32383
Sterimol/B4: 5.3665	Sterimol/L: 15.6056

Surface and Volume Properties
Accessible surface: 479.726	Positive charged surface: 172.567	Negative charged surface: 307.159	Volume: 234.25
Hydrophobic surface: 406.947	Hydrophilic surface: 72.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.